1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol

C48H66N4O3 — CID 139721066

IUPAC1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol
SMILESCCN(CC)c1ccccc1C(CC(O)=COC=C(O)CC(c1ccccc1N(CC)CC)c1ccccc1N(CC)CC)c1ccccc1N(CC)CC
InChIInChI=1S/C48H66N4O3/c1-9-49(10-2)45-29-21-17-25-39(45)43(40-26-18-22-30-46(40)50(11-3)12-4)33-37(53)35-55-36-38(54)34-44(41-27-19-23-31-47(41)51(13-5)14-6)42-28-20-24-32-48(42)52(15-7)16-8/h17-32,35-36,43-44,53-54H,9-16,33-34H2,1-8H3
InChIKeyZTAYDUJFYFECMW-UHFFFAOYSA-N
MW747.08 g/mol
LogP11.63
Rot. Bonds22

About 1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol

1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol (PubChem CID 139721066) has the molecular formula C48H66N4O3 and a molecular weight of 747.08 g/mol. Its IUPAC name is 1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol.

Molecular Properties

Compound Name1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol
PubChem CID139721066
Molecular FormulaC48H66N4O3
Molecular Weight747.08 g/mol
Exact Mass746.51
IUPAC Name1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol
SMILESCCN(CC)c1ccccc1C(CC(O)=COC=C(O)CC(c1ccccc1N(CC)CC)c1ccccc1N(CC)CC)c1ccccc1N(CC)CC
InChIInChI=1S/C48H66N4O3/c1-9-49(10-2)45-29-21-17-25-39(45)43(40-26-18-22-30-46(40)50(11-3)12-4)33-37(53)35-55-36-38(54)34-44(41-27-19-23-31-47(41)51(13-5)14-6)42-28-20-24-32-48(42)52(15-7)16-8/h17-32,35-36,43-44,53-54H,9-16,33-34H2,1-8H3
InChIKeyZTAYDUJFYFECMW-UHFFFAOYSA-N
XLogP11.63
TPSA62.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.08
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol
CID 139721068
(1S)-1-[2-[ethyl(prop-2-enyl)amino]phenyl]propan-1-ol
CID 103960311
1-[2-[ethyl(propyl)amino]phenyl]propan-1-ol
CID 112678795
1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
CID 162347554
2-(diethylamino)phenol;phenol
CID 174799209
2-[2-[(1R)-1-aminoethyl]-N-ethylanilino]ethanol
CID 78934890
2-[2-(diethylamino)phenyl]-N,N-diethylaniline
CID 158417392
(1R)-1-[2-[2-ethoxyethyl(ethyl)amino]phenyl]ethanol
CID 55226911
(1S)-1-[2-[ethyl(2-methylbutyl)amino]phenyl]ethanol
CID 79477163
sodium;2-(diethylamino)phenol;tetraphenylboranuide
CID 174902980
2-diphenylphosphanyl-N,N-diethylaniline
CID 13103880
2-[2-(1-aminopropyl)-N-ethylanilino]ethanol
CID 112677936

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol?
The IUPAC name of 1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol (CID 139721066) is 1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol.
What is the SMILES notation for 1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol?
The canonical SMILES for 1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol is CCN(CC)c1ccccc1C(CC(O)=COC=C(O)CC(c1ccccc1N(CC)CC)c1ccccc1N(CC)CC)c1ccccc1N(CC)CC.
What is the InChIKey of 1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol?
The InChIKey is ZTAYDUJFYFECMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N4O3/c1-9-49(10-2)45-29-21-17-25-39(45)43(40-26-18-22-30-46(40)50(11-3)12-4)33-37(53)35-55-36-38(54)34-44(41-27-19-23-31-47(41)51(13-5)14-6)42-28-20-24-32-48(42)52(15-7)16-8/h17-32,35-36,43-44,53-54H,9-16,33-34H2,1-8H3.
What are the key properties of 1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol?
1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol has a molecular weight of 747.08 g/mol, XLogP of 11.63, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol is sourced from PubChem (CID 139721066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).